Cyfluthrin_CONF233_octanol

Title:	Cyfluthrin_CONF233_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455090
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C22H18Cl2FNO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
Cyfluthrin_CONF233_octanol
Cl	-4.597946	0.626663	0.725118
Cl	-5.006400	2.469634	2.905117
F	2.426213	-3.368062	1.975874
O	1.445349	2.512845	-0.084025
O	0.126109	1.156034	-1.267285
O	3.255145	-3.151800	-0.604443
N	3.028094	1.734046	-2.977994
C	-1.827000	3.633620	-1.052158
C	-2.251403	2.555876	-0.098552
C	-0.811247	3.032985	-0.097151
C	-2.203000	5.071116	-0.785891
C	-1.801933	3.294126	-2.521929
C	-3.082043	2.832051	1.079607
C	0.247502	2.120453	-0.558173
C	-4.086159	2.074407	1.503669
C	2.571075	1.712196	-0.403315
C	2.509622	0.324515	0.201322
C	2.800261	1.706351	-1.852764
C	2.852657	-0.808784	-0.522975
C	2.138241	0.202256	1.535625
C	2.839439	-2.052734	0.083902
C	2.098747	-1.043496	2.142108
C	2.451653	-2.157632	1.411294
C	2.340550	-4.106472	-0.962433
C	0.973523	-3.870342	-1.005128
C	2.860104	-5.343522	-1.323566
C	0.125018	-4.893143	-1.410590
C	1.999512	-6.350860	-1.728922
C	0.627697	-6.133893	-1.772494
H	-2.402996	1.587236	-0.561258
H	-0.517870	3.682870	0.719606
H	-3.223294	5.267164	-1.120591
H	-2.137780	5.346782	0.266043
H	-1.539199	5.739452	-1.337036
H	-1.020923	3.855036	-3.038752
H	-1.646939	2.235971	-2.719423
H	-2.757240	3.571457	-2.971420
H	-2.862069	3.719777	1.661060
H	3.413695	2.252804	0.036400
H	3.144617	-0.751171	-1.564528
H	1.874789	1.074737	2.119338
H	1.805621	-1.145687	3.178832
H	0.558980	-2.905460	-0.740365
H	3.929536	-5.511032	-1.285693
H	-0.940970	-4.707849	-1.444940
H	2.407327	-7.314034	-2.008060
H	-0.040782	-6.924189	-2.087412

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C15	1.721636
Cl2	C15	1.722528
F3	C23	1.335866
O4	C16	1.417831
O4	C14	1.346709
O5	C14	1.203196
O6	C21	1.361828
O6	C24	1.369686
N7	C18	1.148398
C8	C10	1.518076
C8	C11	1.509526
C8	C12	1.508679
C8	C9	1.500338
C9	C13	1.467751
C9	H30	1.084131
C9	C10	1.517130
C10	H31	1.084211
C10	C14	1.471803
C11	H33	1.089408
C11	H32	1.091540
C11	H34	1.091360
C12	H35	1.091651
C12	H37	1.091589
C12	H36	1.087529
C13	H38	1.083759
C13	C15	1.327442
C16	C18	1.467468
C16	H39	1.093442
C16	C17	1.514933
C17	C20	1.390408
C17	C19	1.388037
C19	H40	1.083232
C19	C21	1.384155
C20	H41	1.082290
C20	C22	1.386102
C21	C23	1.386849
C22	H42	1.082203
C22	C23	1.378380
C24	C25	1.387928
C24	C26	1.389477
C25	H43	1.083025
C25	C27	1.389418
C26	H44	1.083134
C26	C28	1.385519
C27	H45	1.082518
C27	C29	1.386766
C28	H46	1.082560
C28	C29	1.389550
C29	H47	1.081945

Solvation input


CPCM Dielectric	-0.03430006Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2149.93754573	Eh
Nuclear Repulsion	2916.89389874	Eh
Electronic Energy	-5066.83144447	Eh
One Electron Energy	-8747.64571669	Eh
Two Electron Energy	3680.81427222	Eh
Potential Energy	-4293.39337062	Eh
Kinetic Energy	2143.45582488	Eh
Virial Ratio	2.00302396
Dispersion correction	-0.023821284	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.39129	-9.57407	-0.18278
y	7.83257	-5.86978	1.96279
z	-18.31190	20.00910	1.69720
μ [Debye]			6.61183

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.93754573	Eh
Final Single Point Energy	-2149.96136702
CPCM Dielectric	-0.03430006	Eh
Nuclear Repulsion	2916.89389874	Eh
Dispersion correction	-0.023821284	Eh

Report data

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